5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C17H10ClF2N5O2 — CID 56650280

IUPAC5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2o1
InChIInChI=1S/C17H10ClF2N5O2/c18-12-7-21-16(23-11-4-8(19)3-9(20)5-11)25-15(12)22-10-1-2-14-13(6-10)24-17(26)27-14/h1-7H,(H,24,26)(H2,21,22,23,25)
InChIKeyNNBPVFQJDLPMLM-UHFFFAOYSA-N
MW389.75 g/mol
LogP4.33
Rot. Bonds4

About 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 56650280) has the molecular formula C17H10ClF2N5O2 and a molecular weight of 389.75 g/mol. Its IUPAC name is 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID56650280
Molecular FormulaC17H10ClF2N5O2
Molecular Weight389.75 g/mol
Exact Mass389.05
IUPAC Name5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2o1
InChIInChI=1S/C17H10ClF2N5O2/c18-12-7-21-16(23-11-4-8(19)3-9(20)5-11)25-15(12)22-10-1-2-14-13(6-10)24-17(26)27-14/h1-7H,(H,24,26)(H2,21,22,23,25)
InChIKeyNNBPVFQJDLPMLM-UHFFFAOYSA-N
XLogP4.33
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 56650280) is 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Nc3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2o1.
What is the InChIKey of 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is NNBPVFQJDLPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O2/c18-12-7-21-16(23-11-4-8(19)3-9(20)5-11)25-15(12)22-10-1-2-14-13(6-10)24-17(26)27-14/h1-7H,(H,24,26)(H2,21,22,23,25).
What are the key properties of 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 389.75 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 56650280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).